def setUp(self):
_jdata = {
"structures": ["confs/std-fcc"],
"interaction": {
"type": "vasp",
"incar": "vasp_input/INCAR.rlx",
"potcar_prefix": ".",
"potcars": {
"Al": "vasp_input/POT_Al"
}
},
"properties": [{
"skip": False,
"type": "elastic",
"norm_deform": 2e-2,
"shear_deform": 5e-2
}]
}
self.equi_path = 'confs/std-fcc/relaxation/task_relax'
self.source_path = 'equi/vasp'
self.target_path = 'confs/std-fcc/elastic_00'
if not os.path.exists(self.equi_path):
os.makedirs(self.equi_path)
self.confs = _jdata["structures"]
self.inter_param = _jdata["interaction"]
self.prop_param = _jdata['properties']
self.elastic = Elastic(_jdata['properties'][0])
def make_property_instance(paramters):
"""
Make an instance of Property
"""
prop_type = paramters['type']
if prop_type == 'eos':
return EOS(paramters)
elif prop_type == 'elastic':
return Elastic(paramters)
elif prop_type == 'vacancy':
return Vacancy(paramters)
elif prop_type == 'interstitial':
return Interstitial(paramters)
elif prop_type == 'surface':
return Surface(paramters)
else:
raise RuntimeError(f'unknown property type {prop_type}')
class TestElastic(unittest.TestCase):
def setUp(self):
_jdata = {
"structures": ["confs/std-fcc"],
"interaction": {
"type": "vasp",
"incar": "vasp_input/INCAR.rlx",
"potcar_prefix": ".",
"potcars": {
"Al": "vasp_input/POT_Al"
}
},
"properties": [{
"skip": False,
"type": "elastic",
"norm_deform": 2e-2,
"shear_deform": 5e-2
}]
}
self.equi_path = 'confs/std-fcc/relaxation/task_relax'
self.source_path = 'equi/vasp'
self.target_path = 'confs/std-fcc/elastic_00'
if not os.path.exists(self.equi_path):
os.makedirs(self.equi_path)
self.confs = _jdata["structures"]
self.inter_param = _jdata["interaction"]
self.prop_param = _jdata['properties']
self.elastic = Elastic(_jdata['properties'][0])
def tearDown(self):
if os.path.exists(os.path.join(self.equi_path, '..')):
shutil.rmtree(self.equi_path)
if os.path.exists(self.equi_path):
shutil.rmtree(self.equi_path)
if os.path.exists(self.target_path):
shutil.rmtree(self.target_path)
def test_task_type(self):
self.assertEqual('elastic', self.elastic.task_type())
def test_task_param(self):
self.assertEqual(self.prop_param[0], self.elastic.task_param())
def test_make_confs(self):
shutil.copy(os.path.join(self.source_path, 'Al-fcc.json'),
os.path.join(self.equi_path, 'result.json'))
if not os.path.exists(os.path.join(self.equi_path, 'CONTCAR')):
with self.assertRaises(RuntimeError):
self.elastic.make_confs(self.target_path, self.equi_path)
shutil.copy(os.path.join(self.source_path, 'CONTCAR_Al_fcc'),
os.path.join(self.equi_path, 'CONTCAR'))
task_list = self.elastic.make_confs(self.target_path, self.equi_path)
dfm_dirs = glob.glob(os.path.join(self.target_path, 'task.*'))
incar0 = Incar.from_file(os.path.join('vasp_input', 'INCAR.rlx'))
incar0['ISIF'] = 4
self.assertEqual(
os.path.realpath(os.path.join(self.equi_path, 'CONTCAR')),
os.path.realpath(os.path.join(self.target_path, 'POSCAR')))
ref_st = Structure.from_file(os.path.join(self.target_path, 'POSCAR'))
dfm_dirs.sort()
for ii in dfm_dirs:
st_file = os.path.join(ii, 'POSCAR')
self.assertTrue(os.path.isfile(st_file))
strain_json_file = os.path.join(ii, 'strain.json')
self.assertTrue(os.path.isfile(strain_json_file))